7-methyl-8-[(3R)-3-[methyl(3,3,3-trifluoropropyl)amino]pyrrolidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one

C25H30F3N5O3 — CID 136506004

About 7-methyl-8-[(3R)-3-[methyl(3,3,3-trifluoropropyl)amino]pyrrolidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one

7-methyl-8-[(3R)-3-[methyl(3,3,3-trifluoropropyl)amino]pyrrolidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 136506004) has the molecular formula C25H30F3N5O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is 7-methyl-8-[(3R)-3-[methyl(3,3,3-trifluoropropyl)amino]pyrrolidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

• Compound Name: 7-methyl-8-[(3R)-3-[methyl(3,3,3-trifluoropropyl)amino]pyrrolidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
• PubChem CID: 136506004
• Molecular Formula: C25H30F3N5O3
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.23
• IUPAC Name: 7-methyl-8-[(3R)-3-[methyl(3,3,3-trifluoropropyl)amino]pyrrolidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
• SMILES: Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CC[C@@H](N(C)CCC(F)(F)F)C1
• InChI: InChI=1S/C25H30F3N5O3/c1-15-11-21-19(22-20(23(34)30-21)13-29-33(22)16-4-9-36-10-5-16)12-18(15)24(35)32-7-3-17(14-32)31(2)8-6-25(26,27)28/h11-13,16-17H,3-10,14H2,1-2H3,(H,30,34)/t17-/m1/s1
• InChIKey: VIJVEDJOHCZHJI-QGZVFWFLSA-N
• XLogP: 3.64
• TPSA: 83.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-[(3R)-3-[methyl(3,3,3-trifluoropropyl)amino]pyrrolidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

The IUPAC name of 7-methyl-8-[(3R)-3-[methyl(3,3,3-trifluoropropyl)amino]pyrrolidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (CID 136506004) is 7-methyl-8-[(3R)-3-[methyl(3,3,3-trifluoropropyl)amino]pyrrolidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

What is the SMILES notation for 7-methyl-8-[(3R)-3-[methyl(3,3,3-trifluoropropyl)amino]pyrrolidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

The canonical SMILES for 7-methyl-8-[(3R)-3-[methyl(3,3,3-trifluoropropyl)amino]pyrrolidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CC[C@@H](N(C)CCC(F)(F)F)C1.

What is the InChIKey of 7-methyl-8-[(3R)-3-[methyl(3,3,3-trifluoropropyl)amino]pyrrolidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

The InChIKey is VIJVEDJOHCZHJI-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30F3N5O3/c1-15-11-21-19(22-20(23(34)30-21)13-29-33(22)16-4-9-36-10-5-16)12-18(15)24(35)32-7-3-17(14-32)31(2)8-6-25(26,27)28/h11-13,16-17H,3-10,14H2,1-2H3,(H,30,34)/t17-/m1/s1.

What are the key properties of 7-methyl-8-[(3R)-3-[methyl(3,3,3-trifluoropropyl)amino]pyrrolidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

7-methyl-8-[(3R)-3-[methyl(3,3,3-trifluoropropyl)amino]pyrrolidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 505.54 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-8-[(3R)-3-[methyl(3,3,3-trifluoropropyl)amino]pyrrolidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 136506004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).